5-[(2-ethoxyphenyl)methyl]-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]

C26H31N3O2S — CID 134792294

IUPAC5-[(2-ethoxyphenyl)methyl]-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]
SMILESCCOc1ccccc1CN1CCC2(CCN(Cc3cncs3)CC2)Oc2ccccc21
InChIInChI=1S/C26H31N3O2S/c1-2-30-24-9-5-3-7-21(24)18-29-16-13-26(31-25-10-6-4-8-23(25)29)11-14-28(15-12-26)19-22-17-27-20-32-22/h3-10,17,20H,2,11-16,18-19H2,1H3
InChIKeySZAZPJOVOBUDDC-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.37
Rot. Bonds6

About 5-[(2-ethoxyphenyl)methyl]-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]

5-[(2-ethoxyphenyl)methyl]-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine] (PubChem CID 134792294) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 5-[(2-ethoxyphenyl)methyl]-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine].

Molecular Properties

Compound Name5-[(2-ethoxyphenyl)methyl]-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]
PubChem CID134792294
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name5-[(2-ethoxyphenyl)methyl]-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]
SMILESCCOc1ccccc1CN1CCC2(CCN(Cc3cncs3)CC2)Oc2ccccc21
InChIInChI=1S/C26H31N3O2S/c1-2-30-24-9-5-3-7-21(24)18-29-16-13-26(31-25-10-6-4-8-23(25)29)11-14-28(15-12-26)19-22-17-27-20-32-22/h3-10,17,20H,2,11-16,18-19H2,1H3
InChIKeySZAZPJOVOBUDDC-UHFFFAOYSA-N
XLogP5.37
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethoxyphenyl)methyl]-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]?
The IUPAC name of 5-[(2-ethoxyphenyl)methyl]-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine] (CID 134792294) is 5-[(2-ethoxyphenyl)methyl]-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine].
What is the SMILES notation for 5-[(2-ethoxyphenyl)methyl]-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]?
The canonical SMILES for 5-[(2-ethoxyphenyl)methyl]-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine] is CCOc1ccccc1CN1CCC2(CCN(Cc3cncs3)CC2)Oc2ccccc21.
What is the InChIKey of 5-[(2-ethoxyphenyl)methyl]-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]?
The InChIKey is SZAZPJOVOBUDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-2-30-24-9-5-3-7-21(24)18-29-16-13-26(31-25-10-6-4-8-23(25)29)11-14-28(15-12-26)19-22-17-27-20-32-22/h3-10,17,20H,2,11-16,18-19H2,1H3.
What are the key properties of 5-[(2-ethoxyphenyl)methyl]-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]?
5-[(2-ethoxyphenyl)methyl]-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine] has a molecular weight of 449.62 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethoxyphenyl)methyl]-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine] is sourced from PubChem (CID 134792294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).